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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55

Understanding Water and Thermal Management in Polymer-Electrolyte Fuel Cells

The Parties developed understanding of water and thermal management in fuel cells using a detailed 1-D model for the through-plane direction, a gas-channel relation model for the flow-channel direction, and a method to account for the rib/channel direction. The model simulates and predicts the water transport phenomena occurring within the fuel-cell sandwich, including the complex interplay among the various phases. This model enables optimum designs, operating conditions, and material properties for use in commercial PEFCs for automotive applications. In addition, novel advanced diagnostic methods and submodels were developed to determine the critical properties and model parameters and explore specific phenomena (e.g., ionomer thin films).

30 DIRECT ENERGY CONVERSION↗

Understanding the Deformation Mechanisms of FeNiMnAlCr High Entropy Alloys

The aim of this project was to understand the microstructure and mechanical properties of Fe-Ni-Mn-Al-Cr high entropy alloys. High entropy alloys are defined as materials containing five or more elements with each element constituting 5-35 atomic percent of the alloy. We performed several different tasks in this project. 1) We showed that reducing the crystal or grain size in single-phase Fe40Ni11Mn35Al8Cr6 containing either 1.1 atomic percent carbon added or with no carbon added produced a substantial increase in strength with a small reduction in ductility. The finer grain size material was produced by cold rolling followed by heating to recrystallize the microstructure. The changes in strength and ductility were related to observed changes in deformation structure as determined by transmission electron microscopy. We also examined how the deformation behavior changed with temperature from -200°C to 200°C. 2) We showed that heating Fe36Ni18Mn33Al13 with and without 1.26 at.% carbon led to ordered body-centered cubic precipitates forming in the materials, which were both initially two-phase. The heat treatment again led to substantial increases in strength with some reduction in ductility. 3) We examined whether titanium additions (2 atomic percent) to Fe42Ni18Mn33Al13 could improve the mechanical properties. We examined both as-cast material and material that had been recrystallized to produce a fine grain size. In both cases ordered body-centered cubic precipitates were present. Again, the recrystallization and resulting reduction in grain size increased the yield strength and reduced the ductility. We also showed, using high-resolution electron microscopy, that contrary to some predictions, having an alloy containing a range of atoms with different atomic diameters produced no lattice distortions. 4) We used scanning electron microscopy and transmission electron microscopy coupled with energy dispersive x-ray spectroscopy to show that carbides formed during intermediate temperature (≤800oC) heating of carbon-doped Fe40Ni11Mn35Al8Cr6. In addition to forming within the grains, the carbides coated the grain boundaries. This produced an increase in strength but a drastic reduction in ductility. However, we showed by hot rolling we could get both high strength and high ductility for this material. The work led to nine publications in referred journals and contributed to the education of two Ph.D. students. In addition, ten presentations (six of which were invited) at conferences, at a university and at a national laboratory in Germany.

36 MATERIALS SCIENCE↗

Understanding Part to Part Variability During Directed Energy Deposition Processes Using In Situ and Ex Situ Process Characterization

The overall goal of this technical collaboration is the use of in situ and ex situ characterization techniques to understand part to part variability in Ti-6Al-4V parts fabricated using directed energy deposition (DED) process, and subsequently qualify parts fabricated using AM. The primary goal of the Phase-1 of this CRADA was to demonstrate the feasibility of capturing the above changes using a combination of high speed stereo imaging and in situ monitoring using two wavelength pyrometers. The in situ monitoring was then correlated using ex situ characterization performed using optical microscopy. The results from phase-1 clearly show that changes to the process and shielding gases have a significant impact on the geometric conformity of the build and the build layer height. The results from phase-1 show that in addition to using IR thermography as a tool to measure the temperature and gradients, we could use it to monitor the build topography and the layer height and use the information to develop closed loop control systems. The phase-1 results show that there is a narrow zone under which the process must operate in order to be “passively stable” or autocorrect for over building. In addition, the results demonstrate that when operated within this range the build autocorrects and there is a drastic reduction in the interlayer lack of fusion defect formation.

36 MATERIALS SCIENCE↗

Next Generation Anodes for Lithium-ion Batteries: Thermodynamic Understanding and Abuse Performance

This work demonstrates that there is an impact on safety response with nanoscale silicon materials compared to graphite based anodes. Additionally, there appears to be a fundamental difference in abuse response based on more than just silicon content, particle size, and state of charge for the electrodes. Control of surface reactivity is essential to both control response homogeneity (for quantification) and understand the mechanisms during abuse conditions with silicon anodes.

25 ENERGY STORAGE↗

Performance Understanding and Analysis for Exascale Data Management Workflows (Collaboration)

The general approach of the MONA project is depicted in Figure 1. The figure shows performance monitoring applied to an I/O workflow associated with a scientific simulation, with online measurements captured from this workflow informing methods for workflow reconfiguration and dynamic adjustment. The goal is to maintain suitable levels of Quality of Service for workflow execution, by understanding the underlying causes of workflow performance and behavior. One outcome will be workflow performance models able to characterize realistic workflows. Another outcome will be performance ‘mini-apps’ implementing such workflow behavior. Out of scope for this project are advanced methods for online workflow control.

97 MATHEMATICS AND COMPUTING↗

Toward a Predictive Understanding of the Response of Belowground Microbial Carbon Turnover to Climate Change Drivers in a Boreal Peatland

Peatlands are wetlands that act as giant "carbon banks", storing approximately one-third of Earth's soil carbon. Peatland carbon banks cover large areas in northern latitudes including the Arctic and evidence from previous work suggests that northern peatlands store a lot of carbon partly because they are cold and microbes don't work very fast to decompose organic matter in the cold. The concern is that with increasing temperatures, microbes will be become more active and release more carbon from the "bank" as greenhouse gases, carbon dioxide and natural gas (methane). However, there are many more factors that could determine why peatlands store so much carbon such as the fact that they are acidic, low in oxygen, or because they contain a peat moss carpet. All of these factors have been shown to slow down the activity of microbes that release greenhouse gases through the decomposition of organic matter. For example, peat mosses naturally produce organic chemical compounds that are thought to poison microbes, thereby limiting their activity. For this reason, peat moss was used in the past as a food preservative. As the amount of carbon dioxide increases in Earth's atmosphere, it also predicted that plants will become more active and produce more usable organic matter for microbes. Therefore, this project addressed the resilience of the peatland carbon bank to warming and the accumulation carbon dioxide in the atmosphere. The project was conducted at the Marcell Experimental Forest (MEF), northern Minnesota, where the Oak Ridge National Lab (ORNL) has established an experimental site known as Spruce and Peatland Response Under Climatic and Environmental Change (SPRUCE). The SPRUCE site simulates environmental change at the ecosystem scale, allowing us to understand how all organisms, from microbes to trees, will respond to higher temperatures and increased carbon dioxide in the atmosphere. From 2014 to 2017, the response of peatlands to environmental change was evaluated through multiple field campaigns each year along with laboratory research. Environmental changes were initiated in stages; soil heating began in 2014, air heating in 2015, and carbon dioxide enrichment in 2016. It was shown that after 1 year, soil heating alone resulted in an exponential increase in methane release to the atmosphere. However, this response was due solely to surface processes and not degradation of deep peat, which represents much older carbon stores. Studies in the laboratory showed that only the top 20–30 cm of peat from experimental plots had higher methane production rates at elevated temperatures. Further investigations using the latest advanced analytical chemistry and microbiology methods confirmed that greenhouse gas production primarily originated from decomposition of organic matter produced recently by plants and not from old peat. No differences in microbial abundances, dissolved organic matter concentrations or degradative enzyme activities were observed among treatments after 1 year of soil heating alone. The activity and not the abundance of microbial communities responded over this time scale. Subsequent field investigations from 2015 to 2017 supported these initial investigations that changes in chemistry and the release of gases from microbial activity was primarily occurring at the surface of the peatland. Thus, our initial results over the first few years of simulated environmental change indicated that the large store of deep peat carbon will be resistant to anaerobic degradation under future climatic warming. Peatland soils are poor in mineral nutrients, and it was thought previously that the decomposition of plant matter in the soil is controlled by processes leading primarily to methane production (methanogenesis), ultimately producing similar amounts of carbon dioxide and methane during organic matter degradation. However, we observed that much more carbon dioxide is produced than methane from the surface peatland. Using a combination of state of the art molecular techniques, this project showed that novel microbial processes involving the respiration or “breathing” of organic matter itself may be responsible for most of gas release from the peatland as carbon dioxide. This has opened up a whole new area of research in how wetlands respond to environmental change.

54 ENVIRONMENTAL SCIENCES↗

Advancing Understanding of Fission Gas Behavior in Nuclear Fuel through Leadership Class Computing

This report describes the outcome of the pilot SciDAC project jointly funded by the DOE Office of Nuclear Energy and the DOE Office of Science, Advanced Scientific Computing Research to advance understanding of fission gas behavior in nuclear fuel. The computational approach involved utilizing both a bottom up and top down multiscale materials modeling to evaluate the processes of xenon fission gas diffusion, xenon clustering and precipitation and the mechanisms of fission gas resolution by energetic fission fragments in uranium dioxide nuclear fuel. The computer science and applied mathematics research activities were focused on optimizing the uranium – oxygen – xenon interatomic potential implementation in the LAMMPS molecular dynamics code for large-scale simulations of fission gas resolution, in addition to improvements in visualization of accelerated molecular dynamics simulations and performance optimization of the Xolotl continuum cluster dynamics with a new grouping scheme to reduce the computational cost of modeling very large fission gas bubbles containing more than 10,000 xenon atoms. The most impactful result from this project stems from a systematic series of atomistic molecular dynamics to evaluate fission gas resolution from xenon bubbles that, combined with the fission product yields and consideration of electron-phonon coupling, informed a first principles model that predicts the magnitude of fission gas resolution in good agreement with empirical estimates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Understanding Morphology and Proton Transport in Sulfonated Poly(Phenylenes)

Cheap and efficient ion conducting separators are needed to improve efficiency and lifetime in fuel cells, batteries, and electrolyzers. Current state-of-the-art polymeric separators are made from Nafion, which is too expensive to be competitive with other technologies. Sandia has developed unique polymer separators that have lower cost and equivalent or superior ion transport compared to Nafion. These membranes consist of sulfonated Diels-Alder poly(phenylene) (SDAPP), a completely hydrocarbon polymer that conducts protons when hydrated. SDAPP membranes are thermally and chemically robust, with conductivities rivaling those of Nafion at high sulfonation levels. However, rational design of new separators requires molecular-level knowledge, currently unknown, of how polymer morphology affects transport. Here we describe the use of multiple computational and experimental techniques to understand the nanoscale morphology and water/proton transport properties in a series of sulfonated SDAPP membranes over a wide range of temperature, hydration, and sulfonation conditions.

25 ENERGY STORAGE↗

Understanding the Response of Photosynthetic Metabolism in Tropical Forests to Seasonal Climate Variations

We propose a study focused on the basic question: What controls the response of photosynthesis in Amazonian forests to seasonal variations in climate? This question, despite its apparent simplicity, remains difficult for modern earth system models to answer, and is also the subject of continuing controversy in the remote-sensing literature. For example, in the modeling arena, four cutting-edge earth system models (ESM’s) show significant divergence in their seasonal patterns of photosynthesis from observed whole-system photosynthetic fluxes at two sites in the central Amazon. The overall objective of the project is to guide improvements in earth system models of tropical forest photosynthesis by collecting and integrating a suite of observations to 1) test several hypotheses (three core, conceptual hypotheses for explaining observed photosynthetic seasonality and a methodological hypotheses for scaling from leaves to canopy with hyperspectral cameras), and 2) perform a synthesis activity that applies our empirical work to earth system models of terrestrial carbon cycling. The project will provide an extensive suite of new and unique datasets that enable us to fill, through advanced modeling techniques and analysis, critical knowledge gaps in current understanding of what controls the response of canopy photosynthesis and related functions in Amazonian forests to seasonal variation in climate. Three major types of datasets and data products will be delivered: (1) in situ leaf and tree-scale measurements from intensive ecophysiological and ecohydological field campaigns, (2) time-series observations of leaf-to-crown scale forest reflectance properties and atmospheric radiation from two innovative, ground-based imaging sensors (respectively, the Hyperspectral Vegetation Imaging System and the High Dynamic Range All-Sky Imaging System), and (3) results from state-of-the-art models of 3-dimensional canopy processes for radiative transfer and photosynthesis that integrate and link our observations to tropical forest processes. These data products and the improved knowledge we achieve with them will contribute to testing and improving the treatment of tropical forest processes in ESMs. They will contribute data to and leverage related data from of the GOAmazon campaign, and make significant contributions to support the overall goals of GOAmazon. This work will also help establish a foundation for the Next Generation Ecosystem Experiments (NGEE) in the Tropics.

54 ENVIRONMENTAL SCIENCES↗

Performance Understanding and Analysis for Exascale Data Management Workflows

The goal of the Exascale Data Management Workflows project is to create tools to support techniques for in-situ data analysis and data management. Online data management co-running with simulations accelerates the scientific processes being carried out, provides rapid and timely scientific insights, and can help avoid unnecessary and scientifically invalid simulation computations, particularly when combined with or able to utilize data from experimental instrument and/or from past simulation runs. The University of Oregon team is contributing to the performance instrumentation and analysis aspect of this project. Our focus has been on efficient performance monitoring of data management at scale. The general approach of the MONA project is depicted in Figure 1 below. The figure shows performance monitoring applied to an I/O workflow associated with a scientific simulation, with online measurements captured from this workflow informing methods for workflow reconfiguration and dynamic adjustment. The goal is to maintain suitable levels of Quality of Service for workflow execution, by understanding the under lying causes of workflow performance and behavior. One outcome is workflow performance models able to characterize realistic workflows. Another outcome is performance ’mini-apps’ implementing such workflow behavior. Out of scope for this project are advanced methods for online workflow control.

97 MATHEMATICS AND COMPUTING↗

Using the GoAmazon-CHUVA measurements to understand what causes the biases in the onset of the rainy season in Amazonia in climate models

The onset of the Amazon rainy season has a large temporal and spatial variability, and strong impact on aerosols, ecosystems, fire, carbon fluxes, dry season length, agriculture, and hydropower. Two major droughts occurred in the region in the last 20 years, and the dry season has increased in length by about one month. These events highlight the urgency for improving our understanding and capability to project the rainy season onset and drought variability. However, global climate models (CMIP3 and CMIP5) appear to underestimate the past variability, and also project virtually no future change of the onset of rainy season over the Amazon even when they are forced by strong greenhouse forcing under the RCP8.5 scenario. Why these models underestimate the variability of the rainy season onset, and whether this bias implies an underestimate of sensitivity of their dry season length to anthropogenic radiative forcing remain unclear.

54 ENVIRONMENTAL SCIENCES↗

Understanding the U 3 Si 2 crystal structure evolution as a function of temperature by neutron diffraction and simulation

U 3 Si 2 is actively researched as an accident tolerant fuel. Detailed knowledge of the crystal structure evolution, including knowledge of the anisotropic tetragonal lattice parameters, as a function of temperature and chemical composition is of paramount importance for predictions ranging from thermo-mechanical stresses to phase transformations to crystal lattice sites of fission products. Knowledge of the stability range of U 3 Si 2 is of great importance to understand whether changes of the stoichiometry, either from burn-up or due to synthesis variations, will lead to undesirable phase decomposition. To investigate these topics, stoichiometric U3Si2.00 and hyper-stoichiometric U 3 Si 2.01 were synthesized and characterized at ambient conditions and up to 1150°C using time-of-flight neutron diffraction on the HIPPO instrument at the Los Alamos Neutron Science Center (LANSCE) at LANL.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Heat and Mass Transfer Study to Understand TCAP Scale Up

The overall objective of this work is to understand the fundamental physics of the efficiency losses previously noted during Thermal Cycling Absorption Process (TCAP) scale up and devise means to overcome them.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Understanding Power System Threats and Impacts

Understanding potential threats to a power system is an essential first step in supporting power sector resilience. It is important to assess both current and future threats, as well as the likelihood of these threats over time.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Understanding the Interactions of Seawater Ions with Amidoxime through X-Ray Crystallography

Insoluble polymer substrates functionalized with the amidoxime (R-C(NH 2 )=NOH) functional group have been demonstrated as a technically feasible platform for extracting uranium from seawater, a potential source of extremely abundant uranium for use as nuclear fuel. While it is possible to isolate macroscopic amounts of uranium from the ocean with a positive energy return on investment using these materials, both the economic and energetic costs are many times greater than those of terrestrial uranium mining. Currently, the major contribution to this cost is the production of the sorbent itself, so being able to recycle the sorbent even a small number of times will have a huge impact on lowering the cost of their use. However, amidoxime resins show capacity fading when stripped by strong acids, presently limiting their recyclability. Both alternative extractants and alternative elution chemistries are under development with promising results but are yet at too early a stage to make predictions about their ultimate success. Given the potentially huge impact of a successful recycling process on the viability of seawater extraction of uranium, there is a strong need to pursue additional routes to elution chemistry. During the course of this project, we studied the interactions of amidoxime-containing small molecules with the abundant metal ions in seawater, including Li, Na, K, Mg, Ca, Fe, Cu, and V, to understand the interactions of [UO 2 ] 2+ with amidoxime. By using small molecules with multiple adjacent functional groups, we crystallized the resulting metal complexes and used single crystal X-ray diffraction (SCXRD) as our primary tool for structural characterization. We also investigated the use of solutions of hydroxylammonium salts in weak acids as eluents for stripping and recycling amidoxime-based sorbents. The replacement of strong acids, which react with and destroy the amidoxime functional groups, with weak acids based on hydroxylammonium, a reagent that is actually used to make the amidoxime groups, is expected to avoid capacity loss on recycling and possibly even regenerate functionality that was lost due to exposure to the marine environment.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Open Watershed Science by Design: Leveraging Distributed Research Networks to Understand Watershed Systems: Workshop Report

The workshop upon which this report is based was convened in response to a community-recognized need for greater openness and coordination of multiwatershed distributed research efforts that integrate across capabilities within the U.S. Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) and link to those of other agencies. The science enabled by such an approach targets challenges and strategic directions articulated in the Biological and Environmental Research Advisory Committee’s (BERAC) 2017 grand challenges report (BERAC 2017) and the 2018 Climate and Environmental Sciences Division (CESD) strategic plan (U.S. DOE 2018). The BERAC report and CESD strategic plan both focus heavily on the need for integrative research to connect environmental microbes, multiomics, plant system dynamics, biogeochemical interactions, and hydrological processes to understand ecosystem function. The need to develop such connections across scales of space, time, and biological complexity is framed in the context of improving predictions of the Earth system in response to disturbance, including extreme events. This report summarizes the discussions and ideas that came from the watershed systems research community on how to use integrated, coordinated, open, and community-networked watershed science to advance BER’s efforts to link fundamental processes to emergent properties of watershed structure, function, and evolution. The ultimate goal is to enhance predictive capacity across scales up to the integrated Earth system.

54 ENVIRONMENTAL SCIENCES↗

Understanding Adoption of a Key Soft Cost Reduction Strategy: Modeling Administrative Choices Regarding Streamlined Solar Permitting (Final Technical Report)

In the U.S., the process by which residential rooftop solar photovoltaic (PV) system installations are permitted and inspected by an “authority having jurisdiction” (AHJ) and interconnected to the grid varies across the country. As the U.S. has roughly 23,000 AHJs and 3,000 utilities with varying degrees of local autonomy, permitting, inspection, and interconnection (PI&I) heterogeneity represents a significant “soft cost” barrier to the growth of the residential solar PV market. Burkhardt et al. (2015), for example, finds that variations in local permitting procedures alone can lead to differences in average residential PV prices of approximately ${$}$0.14-${$}$0.18/W. When the authors considered jurisdictional variation in permitting plus regulatory procedures, that price differential grew to ${$}$0.64-${$}$0.93/W between the least-favorable and most-favorable jurisdictions. The objective of this project was to determine suites of PI&I reforms that fit the preferences of AHJs and utilities nationwide, as mediated through the preferences of PV installers, with the hoped-for impact of significantly improving the consistency of PI&I for solar PV across the U.S. To accomplish this objective, the project team set out to design and implement survey instruments with embedded discrete choice experiments (DCEs) that used individual PI&I reforms as attributes, with levels informed by a detailed understanding of the PI&I reforms. The analysis of the surveys was to include both defined and latent class analysis of the survey results, in order to identify different sets of AHJs and utilities that would prefer different “mass customized” SSP practice combinations. Note that this project would also have advanced the social science by applying well-established choice analysis techniques to the novel setting of public administration.

14 SOLAR ENERGY↗

Understanding the Grid Value Proposition of Marine Energy: A Literature Review

This document is a literature review in support of a Pacific Northwest National Laboratory and National Renewable Energy Laboratory technical project to understand and quantify the potential grid value of marine energy-derived electricity generation. This review catalogues and summarizes relevant publications that indicate marine energy resource locations and availability (duration and magnitude) as relevant to evaluating grid value; the variety of energy converter devices and their performance characteristics, by marine resource; whether and to what degree marine energy installations can earn revenue or offer benefits to the electric system; and the state of research on assessing and quantifying relevant electric system benefits that do not have a traditional form of procurement or price. The purpose of this review is to establish a knowledge baseline relevant to the project, to identify gaps, avoid redundancy, foster collaboration, and leverage methods and data to the extent possible. Key findings of the review are indicated in the Executive Summary

16 TIDAL AND WAVE POWER↗